Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Se”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe2GeSe4 by Materials Project

Fe2GeSe4 is Spinel-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with eight FeSe6 octahedra, corners with four GeSe4 trigonal pyramids, edges with two FeSe6 octahedra, and an edgeedge with one GeSe4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–Se bond distances ranging from 2.53–2.74 Å. In the second Fe2+ site, Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with eight FeSe6 octahedra, corners with four GeSe4 trigonal pyramids, edges with two FeSe6 octahedra, and an edgeedge with one GeSe4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–Se bond distances ranging from 2.53–2.73 Å. In the third Fe2+ site, Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with four FeSe6 octahedra, corners with two GeSe4 trigonal pyramids, edges with four FeSe6 octahedra, and edges with two GeSe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.38 Å) and four longer (2.49 Å) Fe–Se bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with four FeSe6 octahedra, corners with two GeSe4 trigonal pyramids, edges with four FeSe6 octahedra, and edges with two GeSe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.38 Å) and four longer (2.49 Å) Fe–Se bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 trigonal pyramids that share corners with six FeSe6 octahedra and edges with three FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 64–74°. There are three shorter (2.45 Å) and one longer (2.50 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 trigonal pyramids that share corners with six FeSe6 octahedra and edges with three FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 64–74°. There are three shorter (2.45 Å) and one longer (2.50 Å) Ge–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded to three Fe2+ and one Ge4+ atom to form corner-sharing SeFe3Ge tetrahedra. In the sixth Se2- site, Se2- is bonded to three Fe2+ and one Ge4+ atom to form corner-sharing SeFe3Ge tetrahedra. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co6C13(SeO6)2 by Materials Project

Co6C13(SeO6)2 is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Co6C13(SeO6)2 clusters. there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.23+ and one Se2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.92 Å. The Co–Se bond length is 2.30 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.23+ and one Se2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.94 Å. The Co–Se bond length is 2.30 Å. In the third Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.23+ and one Se2- atom. There is two shorter (1.77 Å) and one longer (1.93 Å) Co–C bond length. The Co–Se bond length is 2.30 Å. In the fourth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.23+ and one Se2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.94 Å. The Co–Se bond length is 2.30 Å. In the fifth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.23+ and one Se2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.93 Å. The Co–Se bond length is 2.30 Å. In the sixth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.23+ and one Se2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.94 Å. The Co–Se bond length is 2.29 Å. There are thirteen inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.23+ site, C+1.23+ is bonded in a 6-coordinate geometry to six Co2+ atoms. In the fourth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Co2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Co2+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSeO5 by Materials Project

SbSeO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 1.97–2.25 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Se–O bond distances ranging from 1.69–1.72 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sb and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB3H3SeO9 by Materials Project

LiB3H3SeO9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent SeO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share corners with two equivalent SeO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. Se is bonded to four O atoms to form distorted SeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two LiO4 trigonal pyramids. There are a spread of Se–O bond distances ranging from 1.67–1.91 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one B, and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one B, and one H atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Li and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one B and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one B and one Se atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCuPbSe3 by Materials Project

TmCuPbSe3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with two equivalent TmSe6 octahedra, edges with two equivalent TmSe6 octahedra, and edges with four CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Tm–Se bond distances ranging from 2.84–2.88 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with two equivalent TmSe6 octahedra, edges with two equivalent TmSe6 octahedra, and edges with four CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Tm–Se bond distances ranging from 2.84–2.86 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four TmSe6 octahedra. There are two shorter (2.46 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four TmSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.52 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.10–3.78 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.10–3.69 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tm3+, one Cu1+, and three Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tm3+, one Cu1+, and three Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tm3+, one Cu1+, and three Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tm3+, one Cu1+, and three Pb2+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Tm3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Tm3+, two equivalent Cu1+, and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Bi(AsSe2)6 by Materials Project

K3BiAs6Se12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share faces with two equivalent BiSe6 octahedra. All K–Se bond lengths are 3.37 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.54–3.78 Å. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share faces with two equivalent KSe6 octahedra. There are two shorter (3.00 Å) and four longer (3.01 Å) Bi–Se bond lengths. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.49 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.49 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.49 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Bi3+, and one As3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Bi3+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Bi3+, and one As3+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two As3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two As3+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3P2AuSe8 by Materials Project

K3AuP2Se8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.51–3.99 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.99 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.92 Å. Au3+ is bonded in a distorted linear geometry to two Se2- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Au–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.32 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.33 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Au3+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+, one Au3+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSe by Materials Project

RbSe is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are four shorter (3.47 Å) and two longer (3.54 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are two shorter (3.54 Å) and four longer (3.63 Å) Rb–Se bond lengths. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 7-coordinate geometry to six Rb1+ and one Se1- atom. The Se–Se bond length is 2.43 Å. In the second Se1- site, Se1- is bonded in a 7-coordinate geometry to six Rb1+ and one Se1- atom. The Se–Se bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSe by Materials Project

KSe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are two shorter (3.39 Å) and four longer (3.46 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are four shorter (3.32 Å) and two longer (3.39 Å) K–Se bond lengths. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 7-coordinate geometry to six K1+ and one Se1- atom. The Se–Se bond length is 2.45 Å. In the second Se1- site, Se1- is bonded in a 7-coordinate geometry to six K1+ and one Se1- atom. The Se–Se bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSeBr3 by Materials Project

RbSeBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to two equivalent Se and seven Br atoms. Both Rb–Se bond lengths are 4.02 Å. There are a spread of Rb–Br bond distances ranging from 3.49–3.99 Å. Se is bonded in a distorted square co-planar geometry to two equivalent Rb and four Br atoms. There are two shorter (2.62 Å) and two longer (2.64 Å) Se–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to one Rb and two equivalent Se atoms. In the second Br site, Br is bonded to three equivalent Rb and one Se atom to form a mixture of distorted edge and corner-sharing BrRb3Se trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSeBr3 by Materials Project

CsSeBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to two equivalent Se and seven Br atoms. Both Cs–Se bond lengths are 4.06 Å. There are a spread of Cs–Br bond distances ranging from 3.67–4.19 Å. Se is bonded in a distorted square co-planar geometry to two equivalent Cs and four Br atoms. There are two shorter (2.61 Å) and two longer (2.64 Å) Se–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to one Cs and two equivalent Se atoms. In the second Br site, Br is bonded to three equivalent Cs and one Se atom to form a mixture of distorted edge and corner-sharing BrCs3Se trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InSe2)2 by Materials Project

Mg(InSe2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mg(InSe2)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five InSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent InSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.74–2.79 Å. In the second Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, and corners with six InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Mg–Se bond distances ranging from 2.58–2.62 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.83 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of In–Se bond distances ranging from 2.60–2.68 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of In–Se bond distances ranging from 2.61–2.68 Å. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of In–Se bond distances ranging from 2.62–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent In3+ atoms to form distorted SeMg2In2 trigonal pyramids that share corners with seven SeMg2In2 tetrahedra, corners with two equivalent SeMg2In2 trigonal pyramids, an edgeedge with one SeMgIn3 tetrahedra, and edges with two SeMg2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2In2 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the sixth Se2- site, Se2- is bonded to two equivalent Mg2+ and two In3+ atoms to form distorted SeMg2In2 tetrahedra that share corners with two equivalent SeMgIn3 tetrahedra, corners with seven SeMg2In2 trigonal pyramids, edges with two SeMg2In2 tetrahedra, and an edgeedge with one SeMg2In2 trigonal pyramid. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms. In the eighth Se2- site, Se2- is bonded to one Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeMgIn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAgPSe3 by Materials Project

AgTlPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Tl1+ and four Se2- atoms. The Ag–Tl bond length is 3.43 Å. There are a spread of Ag–Se bond distances ranging from 2.64–2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.74–2.79 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one Ag1+ and nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.15–3.87 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.94 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.27 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ag1+, four Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ag1+, two Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Ag1+, two equivalent Tl1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, three equivalent Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Tl1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ag1+, four Tl1+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSe(IO7)2 by Materials Project

ThSe(O7I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ThSe(O7I)2 sheet oriented in the (1, 0, 0) direction. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.27–2.71 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–1.72 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Th and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.77 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Th and one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Se and one I atom. The O–I bond length is 2.55 Å. In the twelfth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Th and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one I atom. The O–I bond length is 1.89 Å. There are two inequivalent I sites. In the first I site, I is bonded in a tetrahedral geometry to four O atoms. In the second I site, I is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MgSe4 by Materials Project

MgPr2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgPr2Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent PrSe6 octahedra, and corners with six PrSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mg–Se bond distances ranging from 2.55–2.62 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five PrSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent PrSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.82–2.91 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four Se2- atoms to form PrSe4 tetrahedra that share a cornercorner with one PrSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four PrSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Pr–Se bond distances ranging from 2.81–2.85 Å. In the second Pr3+ site, Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four PrSe4 tetrahedra, edges with two equivalent PrSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Pr–Se bond distances ranging from 3.01–3.07 Å. In the third Pr3+ site, Pr3+ is bonded to four Se2- atoms to form PrSe4 tetrahedra that share a cornercorner with one PrSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four PrSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Pr–Se bond distances ranging from 2.81–2.84 Å. In the fourth Pr3+ site, Pr3+ is bonded to four Se2- atoms to form PrSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent PrSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four PrSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Pr–Se bond distances ranging from 2.81–2.84 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing SePr2Mg2 tetrahedra. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent Pr3+ atoms to form distorted SePr2Mg2 tetrahedra that share corners with nine SePr2Mg2 tetrahedra and edges with three SePr3Mg tetrahedra. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Pr3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Pr3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Pr3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Pr3+ atoms to form distorted SePr3Mg tetrahedra that share corners with nine SePr2Mg2 tetrahedra and edges with three SePr3Mg tetrahedra. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Pr3+ atoms to form distorted SePr2Mg2 tetrahedra that share corners with nine SePr2Mg2 tetrahedra and edges with three SePr3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2(ReSe2)3 by Materials Project

Cu2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.65 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.31 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–3.09 Å. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are two shorter (2.49 Å) and two longer (3.12 Å) Cu–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded to two Re+3.33+ and two Cu1+ atoms to form corner-sharing SeCu2Re2 tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Cu1+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Re+3.33+ and one Cu1+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re+3.33+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe(SeO)2 by Materials Project

Ce2O2FeSe2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.20 Å) and two longer (3.43 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.32–2.41 Å. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.19 Å) and two longer (3.38 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.36–2.45 Å. In the third Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.15–3.25 Å. There are one shorter (2.33 Å) and two longer (2.37 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.07–3.33 Å. There are one shorter (2.34 Å) and two longer (2.36 Å) Ce–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are two shorter (2.87 Å) and two longer (2.88 Å) Fe–Se bond lengths. Both Fe–O bond lengths are 1.99 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form distorted corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.55–2.63 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to six Ce3+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Ce3+ and four Fe2+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ce3+ and three Fe2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to three Ce3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCe3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three Ce3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCe3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4As2Se5 by Materials Project

K4As2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of K–Se bond distances ranging from 3.30–3.55 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of K–Se bond distances ranging from 3.36–3.57 Å. In the third K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of K–Se bond distances ranging from 3.38–3.42 Å. In the fourth K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of K–Se bond distances ranging from 3.31–3.81 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.37 Å) and two longer (2.38 Å) As–Se bond lengths. In the second As3+ site, As3+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) As–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five K1+ and one As3+ atom to form SeK5As octahedra that share corners with six SeK5As octahedra, a cornercorner with one SeK4As trigonal bipyramid, edges with nine SeK5As octahedra, and an edgeedge with one SeK4As trigonal bipyramid. The corner-sharing octahedra tilt angles range from 7–96°. In the second Se2- site, Se2- is bonded to five K1+ and one As3+ atom to form distorted SeK5As octahedra that share corners with six SeK5As octahedra, corners with two equivalent SeK4As trigonal bipyramids, edges with seven SeK5As octahedra, and edges with two equivalent SeK4As trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–96°. In the third Se2- site, Se2- is bonded to five K1+ and one As3+ atom to form distorted SeK5As octahedra that share corners with six SeK5As octahedra, corners with two equivalent SeK4As trigonal bipyramids, and edges with nine SeK5As octahedra. The corner-sharing octahedra tilt angles range from 9–97°. In the fourth Se2- site, Se2- is bonded to five K1+ and one As3+ atom to form distorted SeK5As octahedra that share corners with six SeK5As octahedra, a cornercorner with one SeK4As trigonal bipyramid, edges with seven SeK5As octahedra, and edges with three equivalent SeK4As trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–97°. In the fifth Se2- site, Se2- is bonded to four K1+ and one As3+ atom to form distorted SeK4As trigonal bipyramids that share corners with six SeK5As octahedra, corners with four equivalent SeK4As trigonal bipyramids, and edges with six SeK5As octahedra. The corner-sharing octahedra tilt angles range from 10–99°.

36 MATERIALS SCIENCE↗